The CP2K project : input section METAVAR

Section METAVAR

Index of all sections. This section is located at __ROOT__%MOTION%FREE_ENERGY%METADYN%METAVAR.

This section specify the nature of the collective variables. This section can be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

LAMBDA
LAMBDA
Specifies the lambda parameter of the collective variable in the extended lagrangian scheme.
This optional keyword expects a real. Default unit: [internal_cp2k].
MASS
MASS
Specifies the mass parameter of the collective variable in the extended lagrangian scheme.
This optional keyword expects a real. Default unit: [amu].
GAMMA
GAMMA {real}
Specifies the friction term in Langevin integration of the collective variable in the extended lagrangian scheme.
This optional keyword expects a real. Default unit: [fs^-1].
This keyword cites following reference: [VandenEijnden2006]
SCALE
SCALE
Specifies the scale factor for the following collective variable. The history dependent term has the expression: WW * Sum_{j=1}^{nhills} Prod_{k=1}^{ncolvar} [EXP[-0.5*((ss-ss0(k,j))/SCALE(k))^2]], where ncolvar is the number of defined METAVAR and nhills is the number of spawned hills.
This optional keyword expects a real. Default unit: [internal_cp2k].
variants: WIDTH
COLVAR
COLVAR {integer}
Specifies the colvar on which to apply metadynamics.
This optional keyword expects an integer


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